GENERAL INFO

Title: 000108659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -807.992677631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1364 -2.5869 -0.6361 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4710 -118.5910 -116.8273 1.3225 -8.2466 -4.1920

JOB |

Energies

Energy Value Units
SCF Done: -807.992711656 Eh
Zero-point correction 0.301393 Eh
Thermal correction to Energy 0.319327 Eh
Thermal correction to Enthalpy 0.320271 Eh
Thermal correction to Gibbs Free Energy 0.255279 Eh
Sum of electronic and zero-point Energies -807.691319 Eh
Sum of electronic and thermal Energies -807.673385 Eh
Sum of electronic and thermal Enthalpies -807.672441 Eh
Sum of electronic and thermal Free Energies -807.737433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 -2.5846 0.6311 2.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3117 -121.8951 -114.0439 -1.1920 -7.7710 -1.5298

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